1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2-methoxyphenyl)urea

C30H27ClN4O3 — CID 42659753

About 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2-methoxyphenyl)urea

1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2-methoxyphenyl)urea (PubChem CID 42659753) has the molecular formula C30H27ClN4O3 and a molecular weight of 527.02 g/mol. Its IUPAC name is 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2-methoxyphenyl)urea
• PubChem CID: 42659753
• Molecular Formula: C30H27ClN4O3
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.18
• IUPAC Name: 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2-methoxyphenyl)urea
• SMILES: COc1ccccc1NC(=O)N(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(Cl)c1)C1CC1
• InChI: InChI=1S/C30H27ClN4O3/c1-38-27-14-5-2-10-23(27)32-30(37)34(22-15-16-22)19-28(36)35-25-12-4-3-11-24(25)33-17-7-13-26(33)29(35)20-8-6-9-21(31)18-20/h2-14,17-18,22,29H,15-16,19H2,1H3,(H,32,37)
• InChIKey: SEIWCBGWUJMHOV-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2-methoxyphenyl)urea?

The IUPAC name of 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2-methoxyphenyl)urea (CID 42659753) is 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2-methoxyphenyl)urea.

What is the SMILES notation for 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2-methoxyphenyl)urea?

The canonical SMILES for 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)N(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(Cl)c1)C1CC1.

What is the InChIKey of 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2-methoxyphenyl)urea?

The InChIKey is SEIWCBGWUJMHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O3/c1-38-27-14-5-2-10-23(27)32-30(37)34(22-15-16-22)19-28(36)35-25-12-4-3-11-24(25)33-17-7-13-26(33)29(35)20-8-6-9-21(31)18-20/h2-14,17-18,22,29H,15-16,19H2,1H3,(H,32,37).

What are the key properties of 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2-methoxyphenyl)urea?

1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2-methoxyphenyl)urea has a molecular weight of 527.02 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 42659753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).